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MMsINC code: MMs00947479

Type: Ionized
Formula: C₂₃H₂₄F₃N₄O+

SMILES:

FC(F)(F)c1nc(nc(c1)-c1cc(OC)ccc1)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H23F3N4O/c1-31-19-9-5-8-18(14-19)20-15-21(23(24,25)26)28-22(27-20)30-12-10-29(11-13-30)16-17-6-3-2-4-7-17/h2-9,14-15H,10-13,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8732 kcal/mol

Physical Properties
Molecular Weight: 429.466 g/mol	logS: -6.26216	SlogP: 3.654	Reactive groups: 0

Topological Properties
Globularity: 0.042289	Sterimol/B1: 2.26404	Sterimol/B2: 3.03563	Sterimol/B3: 4.14049
Sterimol/B4: 12.1471	Sterimol/L: 17.4428

Surface and Volume Properties
Accessible surface: 715.566	Positive charged surface: 441.791	Negative charged surface: 268.371	Volume: 399.375
Hydrophobic surface: 549.003	Hydrophilic surface: 166.563

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00947478
CHEMDIV-ZINC04757743